(S)-3-((tert-Butoxycarbonyl)amino)-4-(4-chlorophenyl)butanoic acid

Introduction

CAS No. :	270596-42-4	MDL No. :	MFCD01318372
Formula :	C15H20ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHNLLTGZBXJRGH-LBPRGKRZSA-N
M.W :	313.78	Pubchem ID :	2761571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.16
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.122 mg/ml ; 0.00039 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0145 mg/ml ; 0.0000462 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0208 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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